4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile

C29H28F2N8O — CID 142747000

IUPAC4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile
SMILESCC(C1CC1)(n1nn[nH]c1=O)C(F)(F)c1ccc(-c2ccc(N3CCN(c4ccc(C#N)cc4)CC3)cc2)cn1
InChIInChI=1S/C29H28F2N8O/c1-28(23-7-8-23,39-27(40)34-35-36-39)29(30,31)26-13-6-22(19-33-26)21-4-11-25(12-5-21)38-16-14-37(15-17-38)24-9-2-20(18-32)3-10-24/h2-6,9-13,19,23H,7-8,14-17H2,1H3,(H,34,36,40)
InChIKeyQNLIFDQXCNUIPT-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.14
Rot. Bonds7

About 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile

4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile (PubChem CID 142747000) has the molecular formula C29H28F2N8O and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile
PubChem CID142747000
Molecular FormulaC29H28F2N8O
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC Name4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile
SMILESCC(C1CC1)(n1nn[nH]c1=O)C(F)(F)c1ccc(-c2ccc(N3CCN(c4ccc(C#N)cc4)CC3)cc2)cn1
InChIInChI=1S/C29H28F2N8O/c1-28(23-7-8-23,39-27(40)34-35-36-39)29(30,31)26-13-6-22(19-33-26)21-4-11-25(12-5-21)38-16-14-37(15-17-38)24-9-2-20(18-32)3-10-24/h2-6,9-13,19,23H,7-8,14-17H2,1H3,(H,34,36,40)
InChIKeyQNLIFDQXCNUIPT-UHFFFAOYSA-N
XLogP4.14
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile (CID 142747000) is 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile is CC(C1CC1)(n1nn[nH]c1=O)C(F)(F)c1ccc(-c2ccc(N3CCN(c4ccc(C#N)cc4)CC3)cc2)cn1.
What is the InChIKey of 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile?
The InChIKey is QNLIFDQXCNUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O/c1-28(23-7-8-23,39-27(40)34-35-36-39)29(30,31)26-13-6-22(19-33-26)21-4-11-25(12-5-21)38-16-14-37(15-17-38)24-9-2-20(18-32)3-10-24/h2-6,9-13,19,23H,7-8,14-17H2,1H3,(H,34,36,40).
What are the key properties of 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile?
4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile has a molecular weight of 542.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-[2-cyclopropyl-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 142747000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).